4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole

C13H14Br2N2 — CID 66437281

IUPAC4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole
SMILESCC(C)c1c(CBr)cnn1-c1cccc(Br)c1
InChIInChI=1S/C13H14Br2N2/c1-9(2)13-10(7-14)8-16-17(13)12-5-3-4-11(15)6-12/h3-6,8-9H,7H2,1-2H3
InChIKeyRWXWUYCPTLQYJI-UHFFFAOYSA-N
MW358.08 g/mol
LogP4.65
Rot. Bonds3

About 4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole

4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole (PubChem CID 66437281) has the molecular formula C13H14Br2N2 and a molecular weight of 358.08 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole
PubChem CID66437281
Molecular FormulaC13H14Br2N2
Molecular Weight358.08 g/mol
Exact Mass355.95
IUPAC Name4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole
SMILESCC(C)c1c(CBr)cnn1-c1cccc(Br)c1
InChIInChI=1S/C13H14Br2N2/c1-9(2)13-10(7-14)8-16-17(13)12-5-3-4-11(15)6-12/h3-6,8-9H,7H2,1-2H3
InChIKeyRWXWUYCPTLQYJI-UHFFFAOYSA-N
XLogP4.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.08
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole?
The IUPAC name of 4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole (CID 66437281) is 4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole?
The canonical SMILES for 4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole is CC(C)c1c(CBr)cnn1-c1cccc(Br)c1.
What is the InChIKey of 4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole?
The InChIKey is RWXWUYCPTLQYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2/c1-9(2)13-10(7-14)8-16-17(13)12-5-3-4-11(15)6-12/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole?
4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole has a molecular weight of 358.08 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-bromophenyl)-5-propan-2-ylpyrazole is sourced from PubChem (CID 66437281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).